E3Docker 2.0

BI-9321

E3L060497

Internal ID: BDB060497

Activity data available Local docking-ready structure

Dock with Q9BZ95

Structure

/e3_file/ligand_db/generated/BDB060497/BDB060497.sdf

Basic Properties

Compound ID

E3L060497

Internal ID

BDB060497

Molecular formula

C22H21FN4

Molecular weight

360.436000

Exact mass

360.175025

XLogP

4.5169

TPSA

56.7300

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

27 / 4

Activity summary

Kd unknown 166.00000000 nM
9 activity record(s) imported

InChIKey

WOAOENGFAAUUGT-UHFFFAOYSA-N

SMILES

Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12

Aliases

BDBM50555101 (preferred) BI-9321 (source_name) BDBM50555101 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q9BZ95	NSD3;WHSC1L1;DC28 Histone-lysine N-methyltransferase NSD3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50555101	medium ; target=Histone-lysine N-methyltransferase NSD3

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50555101	Open	-	10.7270/Q2PG1WRN; 10.1021/acs.jmedchem.3c00948; 10.1016/j.ejmech.2023.115440; 10.7270/Q2833XMH; 10.1021/acs.jmedchem.0c01608; 10.7270/Q2377FBG; 10.7270/Q2H70MGD PMID: 35704853; 37578463; 37182335; 38748070; 33226222; 38412693; 38805937
PubChem	CID138115329	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060497/BDB060497.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060497/BDB060497.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060497/BDB060497.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060497/BDB060497.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060497/BDB060497.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase NSD3 Q9BZ95 E3 ligase component	BindingDB:BDBM50555101	IC50	200 nM	Moderate	DOI: 10.7270/Q2833XMH PMID: 38748070	1
Histone-lysine N-methyltransferase NSD3 Q9BZ95 E3 ligase component	BindingDB:BDBM50555101	IC50	200 nM	Moderate	DOI: 10.7270/Q2PG1WRN PMID: 35704853	1
Histone-lysine N-methyltransferase NSD3 Q9BZ95 E3 ligase component	BindingDB:BDBM50555101	IC50	200 nM	Moderate	DOI: 10.1016/j.ejmech.2023.115440 PMID: 37182335	1
Histone-lysine N-methyltransferase NSD3 Q9BZ95 E3 ligase component	BindingDB:BDBM50555101	IC50	200 nM	Moderate	DOI: 10.1021/acs.jmedchem.3c00948 PMID: 37578463	1
Histone-lysine N-methyltransferase NSD3 Q9BZ95 E3 ligase component	BindingDB:BDBM50555101	Kd	1700 nM	Low	DOI: 10.1021/acs.jmedchem.3c00948 PMID: 37578463	1
Histone-lysine N-methyltransferase NSD3 Q9BZ95 E3 ligase component	BindingDB:BDBM50555101	Kd	166 nM	Moderate	DOI: 10.7270/Q2377FBG PMID: 38412693	1
Histone-lysine N-methyltransferase NSD3 Q9BZ95 E3 ligase component	BindingDB:BDBM50555101	Kd	170 nM	Moderate	DOI: 10.1021/acs.jmedchem.0c01608 PMID: 33226222	1
Histone-lysine N-methyltransferase NSD3 Q9BZ95 E3 ligase component	BindingDB:BDBM50555101	Kd	170 nM	Moderate	DOI: 10.1016/j.ejmech.2023.115440 PMID: 37182335	1
Histone-lysine N-methyltransferase NSD3 Q9BZ95 E3 ligase component	BindingDB:BDBM50555101	Kd	445 nM	Moderate	DOI: 10.7270/Q2H70MGD PMID: 38805937	1